KU8

4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one

Created:	2008-01-31
Last modified:	2011-06-04

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1 entries where KU8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	0
Bond Count	52
Aromatic Bond Count	12

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Chemical Component Summary
Name	4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one
Systematic Name (OpenEye OEToolkits)	4-[[3-(1,4-diazepan-1-ylcarbonyl)-4-fluoro-phenyl]methyl]-2H-phthalazin-1-one
Formula	C₂₁ H₂₁ F N₄ O₂
Molecular Weight	380.415
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N1CCNCCC1)c2cc(ccc2F)CC4=NNC(=O)c3ccccc34
SMILES	CACTVS	3.341	Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCCNCC4
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCCNCC4)F
Canonical SMILES	CACTVS	3.341	Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCCNCC4
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCCNCC4)F
InChI	InChI	1.03	InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)
InChIKey	InChI	1.03	HGEPGGJUGUMFHT-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB08058
Name	4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one
Groups	experimental
Synonyms	4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Poly [ADP-ribose] polymerase 3	MAPKPKPWVQTEGPEKKKGRQAGREEDPFRSTAEALKAIPAEKRIIRVDP...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682